运用量子化学计算预测铽离子配体三重态能级的方法研究

Methodology for prediction of triplet energy level of the ligands of Tb^(3+) by quantum chemistry calculation

以邻氨基苯甲酸(HL)为第一配体,邻菲啰啉(Phen)、三苯基氧膦(TPPO)为中性配体合成了3种铽配合物,测定了配合物的红外光谱,结果表明,邻氨基苯甲酸的氨基和羧基均与稀土离子发生配位,邻菲啰啉和三苯基氧膦也均与稀土离子配位;通过紫外光谱和荧光光谱对比研究了其发光性能,发光强度顺序为Tb(L)3(TPPO)2>Tb(L)3(H2O)2>Tb(L)3(Phen),通过量子化学计算出配体的最高已占分子轨道(HOMO)、最低未占分子轨道(LUMO)能级及单重态和三重态能级,对比分析了不同中性配体铽配合物的能量传递过程。

Three Tb（Ⅲ） complexes were synthesized using 2-aminobenzoic acid（HL） as primary ligand and 1,10-phenanthroline（Phen） and triphenylphosphine oxide（TPPO） as neutral ligand.The structure of the complexes was characterized with IR spectrum.The result shows that both amino and carboxyl were coordinated with Tb（Ⅲ） ion,and Phen and TPPO were coordinated with Tb（Ⅲ） ion.The luminescent properties were studied by UV-Vis absorption spectrometry and fluorescence spectrometry.Luminescent intensity has the order of Tb（L）3（TPPO）2Tb（L）3（H2O）2Tb（L）3（Phen）.The highest occupied molecular orbital（HOMO）,the lowest unoccupied molecular orbital（LUMO）,and the singlet and triplet energy levels of ligands were calculated by quantum chemistry calculation.Energy transfer process was researched into the Tb（Ⅲ） complexes with different neutral ligands.